Benzoic acid, p-nitro-, 4-bromo-2-methyl-3-butyn-2-yl ester

Base Information

• Chemical Name: Benzoic acid, p-nitro-, 4-bromo-2-methyl-3-butyn-2-yl ester
• CAS No.: 100123-29-3
• Molecular Formula: C₁₂H₁₀BrNO₄
• Molecular Weight: 312.12
• DSSTox Substance ID: DTXSID50142969
• Nikkaji Number: J65.784K
• Wikidata: Q83006593
• Mol file: 100123-29-3.mol

Synonyms:100123-29-3;BRN 3359994;Benzoic acid, p-nitro-, 4-bromo-2-methyl-3-butyn-2-yl ester;(4-bromo-2-methylbut-3-yn-2-yl) 4-nitrobenzoate;3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate;C12H10BrNO4;4-09-00-01086 (Beilstein Handbook Reference);C12-H10-Br-N-O4;DTXSID50142969;LS-47488;4-Bromo-2-methyl-3-butyn-2-ol p-nitrobenzoate

Chemical Property of Benzoic acid, p-nitro-, 4-bromo-2-methyl-3-butyn-2-yl ester

Chemical Property:

• Vapor Pressure: 2.13E-07mmHg at 25°C
• Boiling Point: 424°Cat760mmHg
• Flash Point: 210.3°C
• PSA: 72.12000
• Density: 1.547g/cm³
• LogP: 3.40920
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 310.97932
• Heavy Atom Count: 18
• Complexity: 393

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

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